============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 6 1.000 33.590 9.658 36.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhrC1 GLU 1 HA 0.00 -0.06 0.17 -0.75 4.29 3.65 2zhrC1 GLU 1 HB2 0.00 -0.01 0.05 -0.04 2.09 2.08 2zhrC1 GLU 1 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 2zhrC1 GLU 1 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.21 2zhrC1 GLU 1 HG3 0.00 -0.01 -0.40 -0.04 2.34 1.90 2zhrC1 VAL 2 H 0.00 0.16 0.12 -0.55 8.24 7.97 2zhrC1 VAL 2 HA 0.00 0.22 1.00 -0.75 4.13 4.60 2zhrC1 VAL 2 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 2zhrC1 VAL 2 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2zhrC1 VAL 2 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 2zhrC1 ASN 3 H 0.00 0.20 0.05 -0.55 8.53 8.24 2zhrC1 ASN 3 HA 0.00 0.22 0.63 -0.75 4.76 4.87 2zhrC1 ASN 3 HB2 0.00 0.01 0.01 -0.04 2.88 2.86 2zhrC1 ASN 3 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 2zhrC1 ASN 3 HD21 0.00 0.01 -0.21 -0.04 7.03 6.79 2zhrC1 ASN 3 HD22 0.00 0.01 -0.30 -0.04 7.74 7.41 2zhrC1 ALA 6 HA 0.03 -0.08 0.27 -0.75 4.34 3.80 2zhrC1 ALA 6 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 2zhrC1 GLU 7 H 0.05 0.08 0.14 -0.55 8.60 8.33 2zhrC1 GLU 7 HA 0.07 0.10 0.70 -0.75 4.29 4.40 2zhrC1 GLU 7 HB2 0.03 0.00 0.10 -0.04 2.09 2.19 2zhrC1 GLU 7 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 2zhrC1 GLU 7 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 2zhrC1 GLU 7 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 2zhrC1 PHE 8 H 0.16 0.10 0.06 -0.55 8.34 8.11 2zhrC1 PHE 8 HA 0.00 0.25 0.71 -0.75 4.62 4.82 2zhrC1 PHE 8 HB2 0.00 0.09 -0.17 -0.04 3.15 3.03 2zhrC1 PHE 8 HB3 0.00 0.00 0.05 -0.04 3.06 3.07 2zhrC1 PHE 8 HD2 0.00 0.03 0.02 -0.04 7.28 7.28 2zhrC1 PHE 8 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 2zhrC1 PHE 8 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27